4-(4-nitrophenyl)-2-(3-(2-phenylthiazol-4-yl)phenyl)thiazole

ID: ALA4786498

Chembl Id: CHEMBL4786498

PubChem CID: 162667496

Max Phase: Preclinical

Molecular Formula: C24H15N3O2S2

Molecular Weight: 441.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2csc(-c3cccc(-c4csc(-c5ccccc5)n4)c3)n2)cc1

Standard InChI:  InChI=1S/C24H15N3O2S2/c28-27(29)20-11-9-16(10-12-20)21-14-31-24(25-21)19-8-4-7-18(13-19)22-15-30-23(26-22)17-5-2-1-3-6-17/h1-15H

Standard InChI Key:  FOLLTYDHJGUQHO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786498

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.54

Molecular Weight (Monoisotopic): 441.0606

AlogP: 7.18

#Rotatable Bonds: 5

Polar Surface Area: 68.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.87

CX LogP: 7.35

CX LogD: 7.35

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.21

Np Likeness Score: -1.39

References

1. Cascioferro S,Parrino B,Carbone D,Schillaci D,Giovannetti E,Cirrincione G,Diana P.  (2020)  Thiazoles, Their Benzofused Systems, and Thiazolidinone Derivatives: Versatile and Promising Tools to Combat Antibiotic Resistance.,  63  (15): [PMID:32208685] [10.1021/acs.jmedchem.9b01245]

Source

Source(1):

• Scientific Literature